tert-butyl (2S)-2-(dihydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate

C11H19NO4 — CID 146518510

IUPACtert-butyl (2S)-2-(dihydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate
SMILESC=C1C[C@@H](C(O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H19NO4/c1-7-5-8(9(13)14)12(6-7)10(15)16-11(2,3)4/h8-9,13-14H,1,5-6H2,2-4H3/t8-/m0/s1
InChIKeyLUJGVCMPTHWFNZ-QMMMGPOBSA-N
MW229.28 g/mol
LogP0.86
Rot. Bonds1

About tert-butyl (2S)-2-(dihydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate

tert-butyl (2S)-2-(dihydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate (PubChem CID 146518510) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is tert-butyl (2S)-2-(dihydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(dihydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate
PubChem CID146518510
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Nametert-butyl (2S)-2-(dihydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate
SMILESC=C1C[C@@H](C(O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H19NO4/c1-7-5-8(9(13)14)12(6-7)10(15)16-11(2,3)4/h8-9,13-14H,1,5-6H2,2-4H3/t8-/m0/s1
InChIKeyLUJGVCMPTHWFNZ-QMMMGPOBSA-N
XLogP0.86
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl 4-methylidenepyrrolidine-1,2-dicarboxylate
CID 18967904
tert-butyl (2S)-2-acetyl-4-methylidenepyrrolidine-1-carboxylate;ethane
CID 144773533
tert-butyl 2-carbamoyl-4-methylidenepyrrolidine-1-carboxylate
CID 66629943
(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 42553065
tert-butyl 2-methyl-5-methylidenepiperidine-1-carboxylate
CID 152995833
tert-butyl (2R)-2-(2-tert-butylsilyloxypropan-2-yl)-4-methylidenepyrrolidine-1-carboxylate
CID 154115849
tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate
CID 140989424
tert-butyl (2S,4R)-2-(dihydroxymethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 167170201
tert-butyl (2R)-2-(3,5-dimethylphenyl)-4-methylidenepyrrolidine-1-carboxylate
CID 134940406
tert-butyl 3-methylideneazetidine-1-carboxylate
CID 55269097
tert-butyl (2S,4R)-2-(dihydroxymethyl)-4-methoxypyrrolidine-1-carboxylate
CID 174342667
tert-butyl (2S)-2-(diazenylcarbamoyl)-4-methylidenepyrrolidine-1-carboxylate
CID 136621600

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(dihydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(dihydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate (CID 146518510) is tert-butyl (2S)-2-(dihydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(dihydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(dihydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate is C=C1C[C@@H](C(O)O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S)-2-(dihydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate?
The InChIKey is LUJGVCMPTHWFNZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19NO4/c1-7-5-8(9(13)14)12(6-7)10(15)16-11(2,3)4/h8-9,13-14H,1,5-6H2,2-4H3/t8-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(dihydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(dihydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate has a molecular weight of 229.28 g/mol, XLogP of 0.86, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(dihydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate is sourced from PubChem (CID 146518510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).